element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 10:57:44 -2.872939 1.338292 BFGS: 1 10:57:44 -2.920933 1.300593 BFGS: 2 10:57:44 -3.042956 1.173266 BFGS: 3 10:57:44 -3.158379 1.039620 BFGS: 4 10:57:45 -3.267405 0.915936 BFGS: 5 10:57:45 -3.368760 0.803195 BFGS: 6 10:57:45 -3.461476 0.703580 BFGS: 7 10:57:45 -3.545017 0.622926 BFGS: 8 10:57:45 -3.619253 0.560229 BFGS: 9 10:57:45 -3.683885 0.515179 BFGS: 10 10:57:45 -3.738614 0.478060 BFGS: 11 10:57:45 -3.782650 0.434128 BFGS: 12 10:57:45 -3.815079 0.382421 BFGS: 13 10:57:45 -3.835763 0.323646 BFGS: 14 10:57:46 -3.846580 0.258779 BFGS: 15 10:57:46 -3.850337 0.205447 BFGS: 16 10:57:46 -3.852375 0.186929 BFGS: 17 10:57:46 -3.859193 0.219327 BFGS: 18 10:57:46 -3.867548 0.237877 BFGS: 19 10:57:46 -3.877755 0.240345 BFGS: 20 10:57:46 -3.889405 0.223291 BFGS: 21 10:57:46 -3.901429 0.173020 BFGS: 22 10:57:46 -3.910751 0.076267 BFGS: 23 10:57:46 -3.912732 0.020218 BFGS: 24 10:57:46 -3.912917 0.007716 BFGS: 25 10:57:47 -3.912938 0.001614 BFGS: 26 10:57:47 -3.912939 0.000351 BFGS: 27 10:57:47 -3.912940 0.000039 BFGS: 28 10:57:47 -3.912940 0.000002 BFGS: 29 10:57:47 -3.912940 0.000000 BFGS: 30 10:57:47 -3.912940 0.000000 Minimization converged after 30 steps. Maximum force component: 1.8731727939954706e-32 eV/Angstrom Maximum stress component: 8.260672297540108e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.93085968e-53 9.91614258e-54 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[4.863034606877794, -3.8197314475792585e-17, 2.1836586116514796e-36], [-2.431517303438897, 4.211511509039039, 2.98926778603966e-36], [-1.662137464272054e-36, -4.9601022304877265e-37, 8.154407719266613]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.87317279e-32 6.48886090e-33 -8.37590294e-33] [ 7.49269118e-33 -4.32590727e-33 8.37590294e-33]] stress = [ 8.26067230e-12 8.26067230e-12 -2.02215484e-12 4.48642135e-35 -2.59023657e-35 9.37931350e-28] energy per atom = -0.9782348771736782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0